4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one

C25H31N5O2 — CID 146585182

IUPAC4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CCCN2CCN(C)C)c1
InChIInChI=1S/C25H31N5O2/c1-28(2)14-15-29-12-5-13-30(22-10-8-19(9-11-22)21-17-26-27-18-21)25(31)24(29)20-6-4-7-23(16-20)32-3/h4,6-11,16-18,24H,5,12-15H2,1-3H3,(H,26,27)
InChIKeyLVCNEQFFTGPDBM-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.43
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one

4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one (PubChem CID 146585182) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
PubChem CID146585182
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CCCN2CCN(C)C)c1
InChIInChI=1S/C25H31N5O2/c1-28(2)14-15-29-12-5-13-30(22-10-8-19(9-11-22)21-17-26-27-18-21)25(31)24(29)20-6-4-7-23(16-20)32-3/h4,6-11,16-18,24H,5,12-15H2,1-3H3,(H,26,27)
InChIKeyLVCNEQFFTGPDBM-UHFFFAOYSA-N
XLogP3.43
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one
CID 137432706
2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid
CID 137425505
tert-butyl N-[2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl]-N-methylcarbamate
CID 153496318
4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
CID 175035179
(3R)-3-(3-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 125488196
(3S)-3-(3-methoxyphenyl)-1-(4-pyridin-4-ylphenyl)pyrrolidin-2-one
CID 125488307
1-[3-(1-hydroxyethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158605330
8-(2-hydroxy-2-methylpropyl)-4-(3-methoxyanilino)-2-[4-(1H-pyrazol-4-yl)phenyl]-2,8-diazaspiro[4.5]decan-3-one
CID 139547220
6-[2-(dimethylamino)ethyl]-5-(3-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83248015
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 71654972
3-[[2-oxo-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-3-yl]methyl]benzamide
CID 148515048
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one (CID 146585182) is 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one is COc1cccc(C2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CCCN2CCN(C)C)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one?
The InChIKey is LVCNEQFFTGPDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-28(2)14-15-29-12-5-13-30(22-10-8-19(9-11-22)21-17-26-27-18-21)25(31)24(29)20-6-4-7-23(16-20)32-3/h4,6-11,16-18,24H,5,12-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one?
4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one has a molecular weight of 433.56 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 146585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).